GENERAL INFO

Title: 000281384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N6O5S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2311.85916886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6851 -5.0947 1.4902 7.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.8350 -189.9159 -205.7567 15.8535 -27.2321 20.0555

JOB |

Energies

Energy Value Units
SCF Done: -2311.85917064 Eh
Zero-point correction 0.406389 Eh
Thermal correction to Energy 0.441804 Eh
Thermal correction to Enthalpy 0.442748 Eh
Thermal correction to Gibbs Free Energy 0.329756 Eh
Sum of electronic and zero-point Energies -2311.452782 Eh
Sum of electronic and thermal Energies -2311.417367 Eh
Sum of electronic and thermal Enthalpies -2311.416423 Eh
Sum of electronic and thermal Free Energies -2311.529414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7670 4.9050 -3.7030 7.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6762 -179.2455 -221.8455 -16.5242 32.7487 13.0164

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